Convolutional Networks on Graphs for Learning Molecular Fingerprints

30 September 2015

David Duvenaud

D. Maclaurin

J. Aguilera-Iparraguirre

Rafael Gómez-Bombarelli

Papers citing "Convolutional Networks on Graphs for Learning Molecular Fingerprints"

50 / 621 papers shown

Title
Improving Molecular Graph Neural Network Explainability with Orthonormalization and Induced Sparsity Ryan Henderson Djork-Arné Clevert F. Montanari 38 26 0 11 May 2021
Neural Graph Matching based Collaborative Filtering Yixin Su Rui Zhang S. Erfani Junhao Gan 42 46 0 10 May 2021
Learning Gradient Fields for Molecular Conformation Generation Chence Shi Shitong Luo Minkai Xu Jian Tang DiffM AI4CE 39 213 0 09 May 2021
SafeDrug: Dual Molecular Graph Encoders for Recommending Effective and Safe Drug Combinations Chaoqi Yang Cao Xiao Fenglong Ma Lucas Glass Jimeng Sun 30 78 0 05 May 2021
Graph Learning: A Survey Feng Xia Ke Sun Shuo Yu Abdul Aziz Liangtian Wan Shirui Pan Huan Liu GNN 34 345 0 03 May 2021
Learning Multi-Granular Hypergraphs for Video-Based Person Re-Identification Yichao Yan Jie Qin Jiaxin Chen Li Liu Fan Zhu Ying Tai Ling Shao 25 130 0 30 Apr 2021
A First Look: Towards Explainable TextVQA Models via Visual and Textual Explanations Varun Nagaraj Rao Xingjian Zhen K. Hovsepian Mingwei Shen 37 18 0 29 Apr 2021
Superpixels and Graph Convolutional Neural Networks for Efficient Detection of Nutrient Deficiency Stress from Aerial Imagery Saba Dadsetan David Pichler David Wilson N. Hovakimyan Jennifer Hobbs 47 6 0 20 Apr 2021
GraphSVX: Shapley Value Explanations for Graph Neural Networks Alexandre Duval Fragkiskos D. Malliaros FAtt 19 86 0 18 Apr 2021
Higher-Order Attribute-Enhancing Heterogeneous Graph Neural Networks Jianxin Li Hao Peng Dongyuan Li Yingtong Dou Hekai Zhang Philip S. Yu Lifang He 32 80 0 16 Apr 2021
Reinforced Neighborhood Selection Guided Multi-Relational Graph Neural Networks Hao Peng Ruitong Zhang Yingtong Dou Renyu Yang Jingyi Zhang Philip S. Yu 41 115 0 16 Apr 2021
Learning Chebyshev Basis in Graph Convolutional Networks for Skeleton-based Action Recognition H. Sahbi GNN 35 0 0 12 Apr 2021
Theoretically Improving Graph Neural Networks via Anonymous Walk Graph Kernels Qingqing Long Yilun Jin Yi Wu Guojie Song 44 37 0 07 Apr 2021
Learning Spatial Context with Graph Neural Network for Multi-Person Pose Grouping Jiahao Lin G. Lee 3DH 31 2 0 06 Apr 2021
GraphSMOTE: Imbalanced Node Classification on Graphs with Graph Neural Networks Tianxiang Zhao Xiang Zhang Suhang Wang 19 318 0 16 Mar 2021
Size-Invariant Graph Representations for Graph Classification Extrapolations Beatrice Bevilacqua Yangze Zhou Bruno Ribeiro OOD 40 108 0 08 Mar 2021
Learning Graph Neural Networks with Positive and Unlabeled Nodes Man Wu Shirui Pan Lan Du Xingquan Zhu 30 33 0 08 Mar 2021
Network Representation Learning: From Traditional Feature Learning to Deep Learning Ke Sun Lei Wang Bo Xu Wenhong Zhao S. Teng Feng Xia GNN 30 28 0 07 Mar 2021
TPCN: Temporal Point Cloud Networks for Motion Forecasting Maosheng Ye Tongyi Cao Qifeng Chen 3DPC 15 145 0 04 Mar 2021
Autobahn: Automorphism-based Graph Neural Nets Erik H. Thiede Wenda Zhou Risi Kondor GNN AI4CE 26 48 0 02 Mar 2021
Deep Deformation Detail Synthesis for Thin Shell Models Lan Chen Lin Gao Jie Yang Shibiao Xu Juntao Ye Xiaopeng Zhang Yu-Kun Lai 3DH AI4CE 47 11 0 23 Feb 2021
Accurate Learning of Graph Representations with Graph Multiset Pooling Jinheon Baek Minki Kang Sung Ju Hwang 36 173 0 23 Feb 2021
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Kexin Huang Tianfan Fu Wenhao Gao Yue Zhao Yusuf Roohani J. Leskovec Connor W. Coley Cao Xiao Jimeng Sun Marinka Zitnik OOD LM&MA 43 264 0 18 Feb 2021
Combinatorial optimization and reasoning with graph neural networks Quentin Cappart Didier Chételat Elias Boutros Khalil Andrea Lodi Christopher Morris Petar Velickovic AI4CE 37 352 0 18 Feb 2021
Neural representation and generation for RNA secondary structures Zichao Yan William L. Hamilton Mathieu Blanchette 40 2 0 01 Feb 2021
GTAE: Graph-Transformer based Auto-Encoders for Linguistic-Constrained Text Style Transfer Yukai Shi Sen Zhang Chenxing Zhou Xiaodan Liang Xiaojun Yang Liang Lin 30 8 0 01 Feb 2021
Post-OCR Paragraph Recognition by Graph Convolutional Networks Renshen Wang Yasuhisa Fujii Ashok Popat GNN 39 20 0 29 Jan 2021
A Review of Graph Neural Networks and Their Applications in Power Systems Wenlong Liao B. Bak‐Jensen J. Pillai Yuelong Wang Yusen Wang GNN AI4CE 35 213 0 25 Jan 2021
SUGAR: Subgraph Neural Network with Reinforcement Pooling and Self-Supervised Mutual Information Mechanism Qingyun Sun Jianxin Li Hao Peng Jia Wu Yuanxing Ning Phillip S. Yu Lifang He 29 162 0 20 Jan 2021
Machine-learning enhanced dark soliton detection in Bose-Einstein condensates Shangjie Guo A. R. Fritsch Craig S. Greenberg I. Spielman Justyna P. Zwolak 32 18 0 14 Jan 2021
Similarity Reasoning and Filtration for Image-Text Matching Haiwen Diao Ying Zhang Lingyun Ma Huchuan Lu 240 332 0 05 Jan 2021
Deep Evolutionary Learning for Molecular Design Yifeng Li H. K. Ooi A. Tchagang 27 14 0 28 Dec 2020
Semi-Supervised Node Classification on Graphs: Markov Random Fields vs. Graph Neural Networks Binghui Wang Jinyuan Jia Neil Zhenqiang Gong GNN 30 18 0 24 Dec 2020
Barking up the right tree: an approach to search over molecule synthesis DAGs John Bradshaw Brooks Paige Matt J. Kusner Marwin H. S. Segler José Miguel Hernández-Lobato 58 56 0 21 Dec 2020
Graph Neural Networks: Taxonomy, Advances and Trends Yu Zhou Haixia Zheng Xin Huang Shufeng Hao Dengao Li Jumin Zhao AI4TS 30 117 0 16 Dec 2020
Hierarchical Graph Capsule Network Jinyu Yang P. Zhao Yu Rong Chao-chao Yan Chunyuan Li Hehuan Ma Junzhou Huang 29 30 0 16 Dec 2020
Molecular machine learning with conformer ensembles Simon Axelrod Rafael Gómez-Bombarelli AI4CE 20 50 0 15 Dec 2020
Movie Summarization via Sparse Graph Construction Pinelopi Papalampidi Frank Keller Mirella Lapata 32 32 0 14 Dec 2020
Decimated Framelet System on Graphs and Fast G-Framelet Transforms Xuebin Zheng Bingxin Zhou Yu Guang Wang Xiaosheng Zhuang 40 35 0 12 Dec 2020
Context Matters: Graph-based Self-supervised Representation Learning for Medical Images Li Sun Ke Yu Kayhan Batmanghelich SSL 34 23 0 11 Dec 2020
CommPOOL: An Interpretable Graph Pooling Framework for Hierarchical Graph Representation Learning Haoteng Tang Guixiang Ma Lifang He Heng-Chiao Huang Liang Zhan GNN 40 24 0 10 Dec 2020
Mapping the Space of Chemical Reactions Using Attention-Based Neural Networks P. Schwaller Daniel Probst Alain C. Vaucher Vishnu H. Nair D. Kreutter Teodoro Laino J. Reymond 151 227 0 09 Dec 2020
Utilising Graph Machine Learning within Drug Discovery and Development Thomas Gaudelet Ben Day Arian R. Jamasb Jyothish Soman Cristian Regep ... Jian Tang D. Roblin Tom L. Blundell M. Bronstein J. Taylor-King AI4CE 29 36 0 09 Dec 2020
Learning to Represent Programs with Heterogeneous Graphs Kechi Zhang Wenhan Wang Huangzhao Zhang Ge Li Zhi Jin GNN 21 63 0 08 Dec 2020
GraphFL: A Federated Learning Framework for Semi-Supervised Node Classification on Graphs Binghui Wang Ang Li H. Li Yiran Chen 90 116 0 08 Dec 2020
NCGNN: Node-Level Capsule Graph Neural Network for Semisupervised Classification Rui Yang Wenrui Dai Chenglin Li Junni Zou H. Xiong 39 20 0 07 Dec 2020
Advanced Graph and Sequence Neural Networks for Molecular Property Prediction and Drug Discovery Zhengyang Wang Meng Liu Youzhi Luo Zhao Xu Yaochen Xie ... Lei Cai Q. Qi Zhuoning Yuan Tianbao Yang Shuiwang Ji 36 100 0 02 Dec 2020
Spatio-Temporal Inception Graph Convolutional Networks for Skeleton-Based Action Recognition Zhen Huang Xu Shen Xinmei Tian Houqiang Li Jianqiang Huang Xiansheng Hua GNN 37 56 0 26 Nov 2020
Message Passing Networks for Molecules with Tetrahedral Chirality L. Pattanaik O. Ganea Ian Coley K. Jensen W. Green Connor W. Coley GNN 19 23 0 24 Nov 2020
Self-supervised Graph Representation Learning via Bootstrapping Feihu Che Guohua Yang Dawei Zhang J. Tao Pengpeng Shao Tong Liu SSL 10 23 0 10 Nov 2020